National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XIIGeometries
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XIVReaction data
XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.1. (I.A.4.)

List of which barriers to internal rotation calculations are completed at MP2 /aug-cc-pVTZ

Species Name Rotor type
C2H6 Ethane CH3
N2H4 Hydrazine NH2
BH3NH3 borane ammonia BH3
HOCH hydroxycarbene OH
H2O2 Hydrogen peroxide OH
H2O2+ Hydrogen peroxide cation OH
CH2OH Hydroxymethyl radical OH
CH3OH+ Methyl alcohol cation OH
HNCNH diiminomethane NH
HOCO Hydrocarboxyl radical OH
CH3CH2OH Ethanol OH
HOClO Chlorous acid OClOH
HOCH2CN cyanomethanol OH
CH3COOH Acetic acid OH
CHOCH2OH hydroxy acetaldehyde CHO
FONO Nitrosyl hypofluorite NO
FSSF Difluorodisulfane SF
CH2ClCHO chloroacetaldehyde CHO
C2H4F2 1,2-difluoroethane CH2F
CH2CHCH2F Allyl Fluoride CH2F
CH2FCH2CH3 1-Fluoropropane CH2F
CH2ClCH2CH3 Propane, 1-chloro- CH2Cl
CHF2CH2F Ethane, 1,1,2-trifluoro CH2F
CHF2CHF2 1,1,2,2-tetrafluoroethane CHF2
CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- CHCl2
CF3CHF2 pentafluoroethane CHF2
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane CF2Cl